Crystallography Open Database

Information card for entry 4114414

Preview

Coordinates	4114414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H50 Ir N O2 P2
Calculated formula	C47 H50 Ir N O2 P2
SMILES	[Ir]1234([P]5(Oc6c(c7ccccc7cc6)c6c(O5)ccc5c6cccc5)N([C@@H](C4)c4ccccc4)[C@@H](C)c4ccccc4)([P](C)(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4
Title of publication	Identification of an Activated Catalyst in the Iridium-Catalyzed Allylic Amination and Etherification. Increased Rates, Scope, and Selectivity
Authors of publication	Christoph A. Kiener; Chutian Shu; Christopher Incarvito; John F. Hartwig
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14272 - 14273
a	10.15 ± 0.002 Å
b	19.125 ± 0.004 Å
c	20.818 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4041.2 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178915 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44.	4114414.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114414.cif
67728	2012-10-02	cif/ Adding structures of 4114414 via cif-deposit CGI script.	4114414.cif